MMsINC Database Search


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MMsINC code: MMs00101705

Type: Neutral
Formula: C₁₇H₁₂ClFN₂OS

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc(C)c(n1)-c1ccc(F)cc1

InChI:

InChI=1/C17H12ClFN2OS/c1-10-15(11-4-8-14(19)9-5-11)20-17(23-10)21-16(22)12-2-6-13(18)7-3-12/h2-9H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.862 kcal/mol

Physical Properties
Molecular Weight: 346.813 g/mol	logS: -6.56408	SlogP: 5.16332	Reactive groups: 0

Topological Properties
Globularity: 0.0122127	Sterimol/B1: 2.34004	Sterimol/B2: 2.34343	Sterimol/B3: 3.09172
Sterimol/B4: 7.36784	Sterimol/L: 18.6398

Surface and Volume Properties
Accessible surface: 564.085	Positive charged surface: 247.234	Negative charged surface: 316.851	Volume: 297.875
Hydrophobic surface: 503.689	Hydrophilic surface: 60.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.